3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C19H17BrN2O3 — CID 4661792

IUPAC3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C19H17BrN2O3/c1-11-9-12(20)7-8-15(11)21-17(23)10-14-13-5-3-4-6-16(13)22(2)18(14)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyHZVXFDUXPIYABU-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.13
Rot. Bonds4

About 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4661792) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4661792
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C19H17BrN2O3/c1-11-9-12(20)7-8-15(11)21-17(23)10-14-13-5-3-4-6-16(13)22(2)18(14)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyHZVXFDUXPIYABU-UHFFFAOYSA-N
XLogP4.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4661792) is 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is Cc1cc(Br)ccc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12.
What is the InChIKey of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is HZVXFDUXPIYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11-9-12(20)7-8-15(11)21-17(23)10-14-13-5-3-4-6-16(13)22(2)18(14)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 401.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).